Information card for entry 4336433

Structure parameters

• Formula: C32 H44 Cl4 Cu4 N4 O14
• Calculated formula: C32 H44 Cl4 Cu4 N4 O14
• SMILES: c12c(C[O]34[Cu]56(O1)([Cu]173(Cl)Oc3c(C)[nH+]cc(c3C[O]51[Cu]13([O]56Cc6c(c(C)[nH+]cc6CO)O[Cu]45([OH2])[O]71Cc1c(c(C)[nH+]cc1CO)O3)Cl)CO)[OH2])c(CO)c[nH+]c2C.[Cl-].[Cl-]
• Title of publication: Cubane-Type CuII4 and MnII2MnIII2 Complexes Based on Pyridoxine: A Versatile Ligand for Metal Assembling
• Authors of publication: Nadia Marino; Donatella Armentano; Teresa F. Mastropietro; Miguel Julve; Giovanni De Munno; José Martínez-Lillo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11934 - 11943
• a: 31.315 ± 0.002 Å
• b: 13.7554 ± 0.0008 Å
• c: 17.9847 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7746.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No